Journal of Medicinal Chemistry· 2013Q1
QSAR Modeling: Where Have You Been? Where Are You Going To?
- 2,097citations
- Q1SCImago
- 2013year
Short summary
This perspective provides guidelines for developing, validating, and applying rigorously validated, externally predictive Quantitative Structure-Activity Relationship (QSAR) models, aiming to improve communication and standards in medicinal chemistry.
AI-generated from the title and abstract; the full text is not read.
Key points
- QSAR modeling has evolved significantly, facing ongoing debates about its reliability and limitations.
- The paper outlines current trends, unsolved problems, and novel applications within QSAR.
- Best practices for QSAR development, validation, and application are provided to ensure rigorous validation and external predictability.
- The authors advocate for improved communication and collaboration between computational and experimental chemists.
AI-generated from the title and abstract; the full text is not read.
Abstract
Quantitative structure-activity relationship modeling is one of the major computational tools employed in medicinal chemistry. However, throughout its entire history it has drawn both praise and criticism concerning its reliability, limitations, successes, and failures. In this paper, we discuss (i) the development and evolution of QSAR; (ii) the current trends, unsolved problems, and pressing challenges; and (iii) several novel and emerging applications of QSAR modeling. Throughout this discussion, we provide guidelines for QSAR development, validation, and application, which are summarized in best practices for building rigorously validated and externally predictive QSAR models. We hope that this Perspective will help communications between computational and experimental chemists toward collaborative development and use of QSAR models. We also believe that the guidelines presented here will help journal editors and reviewers apply more stringent scientific standards to manuscripts reporting new QSAR studies, as well as encourage the use of high quality, validated QSARs for regulatory decision making.
The authors' abstract, as published at the source. Journal of Medicinal Chemistry, 2013 · DOI ↗
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Field: Computational Theory and Mathematics
Computational Theory and MathematicsComputer Science